Compound Detail
CHEMBL5086599
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O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CS[C@H](Cc3ccccc3)C(=O)O)CS[C@H]12
Basic Information
| ChEMBL ID | CHEMBL5086599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPIBXQKMGBSFDK-KKLQWCBXSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.40
ALogP
6
HBA
3
HBD
124.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.03 | 1100.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of Klebsiella pneumoniae beta-lactamase IMP-28 using nitrocefin chrom... | 34182755 |
| Unchecked | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of Enterobacter cloacae IMP-1 using nitrocefin chromogenic substrate ... | 34182755 |
| Unchecked | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of Escherichia coli beta-lactamase VIM-2 using nitrocefin chromogenic... | 34182755 |
| Unchecked | IC50 | = | 94000.0 | nM | 4.03 | Inhibition of Escherichia coli beta-lactamase NDM-1 using nitrocefin chromogenic... | 34182755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34182755 | 10.1021/acs.jmedchem.1c00362 | Unchecked | 41 |
| 34182755 | 10.1021/acs.jmedchem.1c00362 | Escherichia coli | 2 |
| 34182755 | 10.1021/acs.jmedchem.1c00362 | No relevant target | 1 |
| 34182755 | 10.1021/acs.jmedchem.1c00362 | Enterobacter cloacae | 1 |
| 34182755 | 10.1021/acs.jmedchem.1c00362 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine